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Molecule
Cyclooctadiene Iridium Methoxide Dimer
CAS: 12148-71-9 · C18H30Ir2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12148-71-9
- Molecular Formula
- C18H30Ir2O2
- Molecular Mass
- 662.87 g/mol
Identifiers
CAS Registry Number
12148-71-9
SMILES
C1=CCCC=CCC1.C1=CCCC=CCC1.C[O-].C[O-].[Ir+].[Ir+]
InChI Key
KYTFGRVLJKLCDS-UHFFFAOYSA-N
InChI
InChI=1S/2C8H12.2CH3O.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;/h2*1-2,7-8H,3-6H2;2*1H3;;/q;;2*-1;2*+1
Names and Synonyms
- Cyclooctadiene Iridium Methoxide Dimer Common Name
- Iridium, bis[(1,2,5,6-η)-1,5-cyclooctadiene]di-μ-methoxydi- Synonym
- Iridium, dimethoxybis(1,5-cyclooctadiene)di- Synonym
- 1,5-Cyclooctadiene, iridium complex Synonym
- Bis[(1,2,5,6-η)-1,5-cyclooctadiene]di-μ-methoxydiiridium Synonym
- Di-μ-methoxobis(1,5-cyclooctadiene)diiridium Synonym
- Bis(1,5-cyclooctadiene)-di-μ-methoxodiiridium Synonym
- Bis(η4-1,5-cyclooctadiene)-di-μ-methoxodiiridium Synonym
- Bis((1,5-cyclooctadiene)(μ-methanolato)iridium) Synonym
- Bis(cyclooctadiene(methoxy)iridium) Synonym
- Bis[(1,5-cyclooctadiene)(methanolato)iridium] Synonym
- Bis(1,5-cyclooctadiene)dimethoxydiiridium Synonym
- (1,5-Cyclooctadiene)methoxyiridium dimer Synonym
- Bis[(1,5-cyclooctadiene)(methoxy)iridium] Synonym
- Bis(1,5-cyclooctadiene)di-μ-methoxydiiridium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclooctadiene_iridium_methoxide_dimer | CAS Common Chemistry |
| Canonical SMILES | [O-]1(C)[Ir+]234([O-](C)[Ir+]1567[CH]=8CC[CH]7=[CH]6CC[CH]85)[CH]=9CC[CH]4=[CH]3CC[CH]92 | CAS Common Chemistry |
| InChI | InChI=1S/2C8H12.2CH3O.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;/h2*1-2,7-8H,3-6H2;2*1H3;;/q;;2*-1;2*+1 | CAS Common Chemistry |
| InChI Key | InChIKey=KYTFGRVLJKLCDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis[(1,2,5,6-η)-1,5-cyclooctadiene]di-μ-methoxydiiridium | CAS Common Chemistry |
| Molecular Mass | 662.87 g/mol | RDKit |
| 664.150433 g/mol | RDKit | |
| 670.934 g/mol | chempirical lib | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.12 Ų | RDKit |
| LogP | 3.2936000000000014 | RDKit |
| 3.2936 | RDKit | |
| Molar Refractivity | 85.34400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 662.87 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 662.87 g/mol. Edit any field — others recompute live.
